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PUBCHEM-ZINC00570368

 MMsINC code: MMs02706417
Type: Neutral
Formula: C18H17ClN2OS
SMILES:   Clc1cc(ccc1C)C(=O)Nc1sc2CC(CCc2c1C#N)C
InChI:   InChI=1/C18H17ClN2OS/c1-10-3-6-13-14(9-20)18(23-16(13)7-10)21-17(22)12-5-4-11(2)15(19)8-12/h4-5,8,10H,3,6-7H2,1-2H3,(H,21,22)/t10-/m0/s1

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Potential Energy
Epot(MMFF94)=73.1565 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 344.866 g/mol  logS: -6.1696  SlogP: 4.95864  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.011836  Sterimol/B1: 2.91299  Sterimol/B2: 2.98479  Sterimol/B3: 4.13869
  Sterimol/B4: 5.59346  Sterimol/L: 18.3222 
 
 Surface and Volume Properties
  Accessible surface: 581.477  Positive charged surface: 315.44  Negative charged surface: 266.037  Volume: 320.125
  Hydrophobic surface: 461.466  Hydrophilic surface: 120.011
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 2  Acid groups: 0  Basic groups: 0
  Chiral centers: 1
 
 Drug- and Lead-like Properties
  Lipinski's drug-like rule: 1  Violations of Lipinski's rule: 0  Oprea's lead like rule: 1
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Ions/Tautomers related molecules: no related molecules available.